sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate

C19H36NNaO4S — CID 88641654

IUPACsodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate
SMILESC=CC(=O)NCC(CCCCCCCCCCCC)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H37NO4S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-18(15-16-25(22,23)24)17-20-19(21)4-2;/h4,18H,2-3,5-17H2,1H3,(H,20,21)(H,22,23,24);/q;+1/p-1
InChIKeyLRTKCKGIKBAPFM-UHFFFAOYSA-M
MW397.56 g/mol
LogP1.16
Rot. Bonds17

About sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate

sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate (PubChem CID 88641654) has the molecular formula C19H36NNaO4S and a molecular weight of 397.56 g/mol. Its IUPAC name is sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate
PubChem CID88641654
Molecular FormulaC19H36NNaO4S
Molecular Weight397.56 g/mol
Exact Mass397.23
IUPAC Namesodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate
SMILESC=CC(=O)NCC(CCCCCCCCCCCC)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H37NO4S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-18(15-16-25(22,23)24)17-20-19(21)4-2;/h4,18H,2-3,5-17H2,1H3,(H,20,21)(H,22,23,24);/q;+1/p-1
InChIKeyLRTKCKGIKBAPFM-UHFFFAOYSA-M
XLogP1.16
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2-(prop-2-enoylamino)decane-1-sulfonate
CID 141391834
sodium 1-(prop-2-enoylamino)tetradecane-1-sulfonate
CID 141482595
sodium 3-butylheptane-1-sulfonate
CID 175269383
sodium 8-(prop-2-enoylamino)octane-1-sulfonate
CID 141402013
N-heptadecylprop-2-enamide
CID 20727742
4-oxo-N-(2-tetradecylhexadecyl)butanamide
CID 135292881
N-tridecan-5-ylprop-2-enamide
CID 141277245
sodium 2-(octadecanoylamino)ethanesulfonate
CID 23664344
2-(prop-2-enoylamino)undecane-1-sulfonic acid
CID 156701088
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
CID 172681063
CID 172681063
carbonic acid;N-hexylprop-2-enamide
CID 22445987

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate?
The IUPAC name of sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate (CID 88641654) is sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate.
What is the SMILES notation for sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate?
The canonical SMILES for sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate is C=CC(=O)NCC(CCCCCCCCCCCC)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate?
The InChIKey is LRTKCKGIKBAPFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H37NO4S.Na/c1-3-5-6-7-8-9-10-11-12-13-14-18(15-16-25(22,23)24)17-20-19(21)4-2;/h4,18H,2-3,5-17H2,1H3,(H,20,21)(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate?
sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate has a molecular weight of 397.56 g/mol, XLogP of 1.16, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(prop-2-enoylamino)methyl]pentadecane-1-sulfonate is sourced from PubChem (CID 88641654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).